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IBS-ZINC02369433

 MMsINC code: MMs01845562
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1ccccc1NC(=O)c1c2nc3c(nc2n(c1N)C1CCCCC1)cccc3
InChI:   InChI=1/C24H25N5O2/c1-31-19-14-8-7-13-18(19)28-24(30)20-21-23(27-17-12-6-5-11-16(17)26-21)29(22(20)25)15-9-3-2-4-10-15/h5-8,11-15H,2-4,9-10,25H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.07006  SlogP: 5.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109631  Sterimol/B1: 2.35172  Sterimol/B2: 5.88422  Sterimol/B3: 6.63171
  Sterimol/B4: 8.10472  Sterimol/L: 16.1731 
 
 Surface and Volume Properties
  Accessible surface: 706.14  Positive charged surface: 477.654  Negative charged surface: 228.485  Volume: 399.25
  Hydrophobic surface: 593.387  Hydrophilic surface: 112.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.